Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities.

Gusev F, Gutkin E, Gentile F, Ban F, Koby SB, Li F, Chau I, Ackloo S, Arrowsmith CH, Bolotokova A, Ghiabi P, Gibson E, Halabelian L, Houliston S, Harding RJ, Hutchinson A, Loppnau P, Perveen S, Seitova A, Zeng H, Schapira M, Cherkasov A, Isayev O, Kurnikova MG